CID 371094

Nsc645041

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

COC1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2

InChI

InChI=1S/C16H14N2O2/c1-20-12-8-6-11(7-9-12)15-10-16(19)18-14-5-3-2-4-13(14)17-15/h2-9H,10H2,1H3,(H,18,19)

InChIKey

WEQNGFZKIIZBHZ-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 266.10553 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.112806	160.1
[M+Na]+	289.094748	167.7
[M-H]-	265.098254	165.1
[M+NH4]+	284.139353	173.4
[M+K]+	305.068688	167.0
[M+H-H2O]+	249.102790	152.0
[M+HCOO]-	311.103731	178.1
[M+CH3COO]-	325.119381	170.9
[M+Na-2H]-	287.080196	166.2
[M]+	266.10498142	156.7
[M]-	266.10607858	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe